5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole

C20H18ClFN2O3S — CID 54575521

IUPAC5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole
SMILESFc1ccc(-c2nc(COC3CCOCC3)c(Sc3ccc(Cl)cn3)o2)cc1
InChIInChI=1S/C20H18ClFN2O3S/c21-14-3-6-18(23-11-14)28-20-17(12-26-16-7-9-25-10-8-16)24-19(27-20)13-1-4-15(22)5-2-13/h1-6,11,16H,7-10,12H2
InChIKeyRLHJMVOJYUWGMO-UHFFFAOYSA-N
MW420.89 g/mol
LogP5.38
Rot. Bonds6

About 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole

5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole (PubChem CID 54575521) has the molecular formula C20H18ClFN2O3S and a molecular weight of 420.89 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole
PubChem CID54575521
Molecular FormulaC20H18ClFN2O3S
Molecular Weight420.89 g/mol
Exact Mass420.07
IUPAC Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole
SMILESFc1ccc(-c2nc(COC3CCOCC3)c(Sc3ccc(Cl)cn3)o2)cc1
InChIInChI=1S/C20H18ClFN2O3S/c21-14-3-6-18(23-11-14)28-20-17(12-26-16-7-9-25-10-8-16)24-19(27-20)13-1-4-15(22)5-2-13/h1-6,11,16H,7-10,12H2
InChIKeyRLHJMVOJYUWGMO-UHFFFAOYSA-N
XLogP5.38
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.89
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(5-Chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
CID 44815976
2-(5-(5-((5-Chloropyridin-2-yl)thio)-2-(4-fluorophenyl)oxazol-4-yl)pyridin-2-yl)propan-2-ol
CID 53341130
2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 8850174
N-(2-chloro-3-pyridinyl)-2-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 3592095
2-[5-[5-[(5-Chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol
CID 44814432
2-[5-[5-(4-Chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol
CID 44814433
2-[5-[5-(4-Chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol
CID 44814434
Methyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate
CID 44814435
5-(4-Chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole
CID 44814617
2-[5-[5-[(5-Chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol
CID 44814618
2-[5-[(4-Chlorophenyl)thio]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-5-methylpyrazine
CID 44814619
2-[5-[5-(4-Chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
CID 44814812

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole (CID 54575521) is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole is Fc1ccc(-c2nc(COC3CCOCC3)c(Sc3ccc(Cl)cn3)o2)cc1.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole?
The InChIKey is RLHJMVOJYUWGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3S/c21-14-3-6-18(23-11-14)28-20-17(12-26-16-7-9-25-10-8-16)24-19(27-20)13-1-4-15(22)5-2-13/h1-6,11,16H,7-10,12H2.
What are the key properties of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole?
5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole has a molecular weight of 420.89 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole is sourced from PubChem (CID 54575521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).